(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid

C22H34N4O7 — CID 146920690

IUPAC(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-14(2)20(16(27)13-15(21(31)32)7-6-11-24-22(23)33)25-17(28)8-4-3-5-12-26-18(29)9-10-19(26)30/h9-10,14-15,20H,3-8,11-13H2,1-2H3,(H,25,28)(H,31,32)(H3,23,24,33)/t15-,20+/m1/s1
InChIKeyADCVVPWPCIOIOD-QRWLVFNGSA-N
MW466.54 g/mol
LogP0.72
Rot. Bonds16

About (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid

(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid (PubChem CID 146920690) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid
PubChem CID146920690
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-14(2)20(16(27)13-15(21(31)32)7-6-11-24-22(23)33)25-17(28)8-4-3-5-12-26-18(29)9-10-19(26)30/h9-10,14-15,20H,3-8,11-13H2,1-2H3,(H,25,28)(H,31,32)(H3,23,24,33)/t15-,20+/m1/s1
InChIKeyADCVVPWPCIOIOD-QRWLVFNGSA-N
XLogP0.72
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid?
The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid (CID 146920690) is (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid.
What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid?
The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid?
The InChIKey is ADCVVPWPCIOIOD-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-14(2)20(16(27)13-15(21(31)32)7-6-11-24-22(23)33)25-17(28)8-4-3-5-12-26-18(29)9-10-19(26)30/h9-10,14-15,20H,3-8,11-13H2,1-2H3,(H,25,28)(H,31,32)(H3,23,24,33)/t15-,20+/m1/s1.
What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid?
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid has a molecular weight of 466.54 g/mol, XLogP of 0.72, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 146920690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).